Chemoinformaics analysis of 19R-Hydroxydihydrogelsemine


Molecular Weight 340.423 nRot 1
Heavy Atom Molecular Weight 316.231 nRig 26
Exact Molecular Weight 340.179 nRing 6
Solubility: LogS -3.2 nHRing 3
Solubility: LogP 1.074 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 54.009
nHD 2 BPOL 28.961
QED 0.807
Synth 6.547
Natural Product Likeliness 2.21
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.193
HIA 0.006
CACO-2 -5.162
MDCK 0.0000796
BBB 0.962
PPB 0.24851
VDSS 1.948
FU 0.652331
CYP1A2-inh 0.011
CYP1A2-sub 0.519
CYP2c19-inh 0.015
CYP2c19-sub 0.962
CYP2c9-inh 0.007
CYP2c9-sub 0.186
CYP2d6-inh 0.02
CYP2d6-sub 0.83
CYP3a4-inh 0.024
CYP3a4-sub 0.9
CL 9.882
T12 0.157
hERG 0.108
Ames 0.026
ROA 0.527
SkinSen 0.105
Carcinogencity 0.149
EI 0.007
Respiratory 0.93
NR-Aromatase 0.008
Antiviral No
Prediction 0.678215